Fluorine in PDB 4tkg: Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281., PDB code: 4tkg was solved by W.Qiu, R.Lam, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, N.Y.Chirgadze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.55 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.790, 79.390, 153.940, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.6

The structure of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. (pdb code 4tkg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281., PDB code: 4tkg:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:48.6 occ:1.00 FAA A:09L1202 0.0 48.6 1.0 CAU A:09L1202 1.4 47.6 1.0 CAX A:09L1202 2.4 45.9 1.0 CAR A:09L1202 2.4 40.6 1.0 CAP A:09L1202 2.5 45.2 1.0 CAQ A:09L1202 3.0 38.7 1.0 NAF A:09L1202 3.0 41.8 1.0 O A:HIS1048 3.4 43.0 1.0 CAW A:09L1202 3.6 44.4 1.0 CAS A:09L1202 3.8 34.3 1.0 O A:HOH1416 3.8 54.5 1.0 CAN A:09L1202 3.9 48.9 1.0 N A:TYR1050 4.0 48.6 1.0 OAC A:09L1202 4.1 35.6 1.0 CB A:TYR1050 4.1 50.6 1.0 CA A:TYR1050 4.2 49.4 1.0 CAT A:09L1202 4.2 38.0 1.0 C A:ALA1049 4.2 48.0 1.0 CAO A:09L1202 4.3 45.8 1.0 O A:ALA1049 4.5 46.6 1.0 O A:HOH1413 4.5 60.9 1.0 C A:HIS1048 4.6 43.5 1.0 O A:HOH1337 4.6 33.7 1.0 CA A:ALA1049 4.8 39.9 1.0 NAE A:09L1202 4.8 52.5 1.0 CG A:TYR1050 4.9 51.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1202 b:39.2 occ:1.00 FAA B:09L1202 0.0 39.2 1.0 CAU B:09L1202 1.4 41.8 1.0 CAX B:09L1202 2.4 39.9 1.0 CAP B:09L1202 2.4 47.3 1.0 CAR B:09L1202 2.4 38.6 1.0 NAF B:09L1202 2.9 42.9 1.0 CAQ B:09L1202 2.9 38.4 1.0 O B:HIS1048 3.2 44.6 1.0 CAW B:09L1202 3.6 40.6 1.0 CAS B:09L1202 3.7 35.5 1.0 CAN B:09L1202 3.8 49.3 1.0 O B:HOH1353 3.9 41.3 1.0 OAC B:09L1202 4.0 39.1 1.0 N B:TYR1050 4.1 46.8 1.0 C B:ALA1049 4.2 47.2 1.0 CAO B:09L1202 4.2 44.0 1.0 CAT B:09L1202 4.2 38.5 1.0 CB B:TYR1050 4.2 48.6 1.0 CA B:TYR1050 4.2 47.6 1.0 O B:ALA1049 4.3 46.4 1.0 C B:HIS1048 4.4 42.5 1.0 O B:HOH1351 4.6 39.1 1.0 NAE B:09L1202 4.7 50.7 1.0 CA B:ALA1049 4.8 38.6 1.0 CG B:TYR1050 4.9 51.9 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range: probe atom residue distance (Å) B Occ C:F1202 b:54.6 occ:1.00 FAA C:09L1202 0.0 54.6 1.0 CAU C:09L1202 1.4 48.7 1.0 CAX C:09L1202 2.4 48.0 1.0 CAR C:09L1202 2.4 42.6 1.0 CAQ C:09L1202 2.9 43.6 1.0 O C:GLY1058 3.1 28.2 1.0 NAF C:09L1202 3.6 51.8 1.0 OAC C:09L1202 3.6 40.8 1.0 CAW C:09L1202 3.7 47.7 1.0 CAS C:09L1202 3.7 38.4 1.0 CAP C:09L1202 3.8 57.9 1.0 CB C:ALA1049 3.9 56.7 1.0 CA C:ALA1049 3.9 56.4 1.0 CAT C:09L1202 4.2 40.7 1.0 O C:HIS1048 4.2 51.9 1.0 CD1 C:TYR1060 4.3 28.0 1.0 C C:GLY1058 4.3 29.7 1.0 CE1 C:TYR1060 4.5 27.5 1.0 CAO C:09L1202 4.6 56.8 1.0 N C:ALA1049 4.8 53.9 1.0 C C:HIS1048 4.9 52.1 1.0 CA C:ILE1059 5.0 23.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. within 5.0Å range: probe atom residue distance (Å) B Occ D:F1202 b:57.4 occ:1.00 FAA D:09L1202 0.0 57.4 1.0 CAU D:09L1202 1.3 54.0 1.0 CAX D:09L1202 2.4 53.4 1.0 CAR D:09L1202 2.4 50.7 1.0 CAQ D:09L1202 2.9 49.6 1.0 C D:ALA1049 3.0 72.8 1.0 O D:GLY1058 3.0 32.2 1.0 CA D:ALA1049 3.3 61.0 1.0 NAF D:09L1202 3.5 56.2 1.0 CAW D:09L1202 3.6 52.1 1.0 OAC D:09L1202 3.6 45.5 1.0 CAS D:09L1202 3.7 46.8 1.0 CAP D:09L1202 3.7 62.5 1.0 CG2 D:ILE1051 3.9 80.5 1.0 CB D:ALA1049 4.0 61.4 1.0 O D:ALA1049 4.0 73.2 1.0 CG1 D:ILE1051 4.1 81.5 1.0 O D:HIS1048 4.1 57.9 1.0 CAT D:09L1202 4.1 47.4 1.0 C D:GLY1058 4.3 33.0 1.0 CB D:ILE1051 4.3 80.6 1.0 CD1 D:TYR1060 4.3 30.0 1.0 N D:ALA1049 4.5 58.3 1.0 CE1 D:TYR1060 4.5 30.4 1.0 CAO D:09L1202 4.7 57.6 1.0 C D:HIS1048 4.7 56.3 1.0 CA D:ILE1059 4.9 27.7 1.0

W.Qiu, R.Lam, O.Voytyuk, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, R.Rottapel, N.Y.Chirgadze. Insights Into the Binding of Parp Inhibitors to the Catalytic Domain of Human Tankyrase-2 Acta Crystallogr.,Sect.D V. D70 2740 2014.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714017660